CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183999 (98737)

Formula C₄₆H₇₂O₁₈

MW 913.06

InChIKey OTAFZEHRJNHBDI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 136

Number_Heavy_Atoms 64

Number_Rings 3

Number_Bonds 138

Rotat_Bonds 29

Unbranched_Chain 3

Chiral_Centers 15

ONatoms 18

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 18

Lipinski_Violations 2

XLogP3 0

XLogP 3.21

logP 3.9354

PSA 241.5

MR 231.295

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -805.47755

PM7_Total_Energy_ev -11938.51371

PM7_Electronic_Energy_ev -166773.6921

PM7_Dipole_Debye 6.00574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.215

PM7_LUMO_Energy_ev 0.767

PM7_COSMO_Area_square_ang 806.1

PM7_COSMO_Volue_cubic_ang 1183.99

PM7_Electron_Affinity_ev -0.767

PM7_Ionization_Energy_ev 9.215

PM7_Energy_Gap_ev 9.982

PM7_Global_Hardness_ev 4.991

PM7_Global_Softness_ev 0.2003606491685033

PM7_Chemical_Potential_ev -4.224

PM7_Electronigativity_ev 4.224

PM7_Back_Donation_Energy_ev -1.24775

PM7_Electrophilicity_ev 1.7874349829693448

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{R},6~{R})-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4-dihydroxy-6-[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-[(2~{S},3~{R},4~{R},5~{S},6~{S})-3,4,5-triacetoxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl] acetate

SMILES C(=C(C)C)CCC(=CCCC(=CCCC(=CCOC1C(C(C(C(O1)COC2C(C(C(C(O2)C)OC(=O)C)O)O)O)O)OC3C(C(C(C(O3)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)C

Canonical_SMILES C/C(=CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)OC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)O)O)/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C

InChI 1/C46H72O18/c1-24(2)15-12-16-25(3)17-13-18-26(4)19-14-20-27(5)21-22-55-45-41(64-46-43(62-33(11)50)42(61-32(10)49)40(29(7)58-46)60-31(9)48)36(52)35(51)34(63-45)23-56-44-38(54)37(53)39(28(6)57-44)59-30(8)47/h15,17,19,21,28-29,34-46,51-54H,12-14,16,18,20,22-23H2,1-11H3

InChI_3D 1S/C46H72O18/c1-24(2)15-12-16-25(3)17-13-18-26(4)19-14-20-27(5)21-22-55-45-41(64-46-43(62-33(11)50)42(61-32(10)49)40(29(7)58-46)60-31(9)48)36(52)35(51)34(63-45)23-56-44-38(54)37(53)39(28(6)57-44)59-30(8)47/h15,17,19,21,28-29,34-46,51-54H,12-14,16,18,20,22-23H2,1-11H3/b25-17+,26-19+,27-21+/t28-,29-,34+,35+,36-,37-,38+,39-,40-,41+,42+,43+,44+,45+,46-/m0/s1

AuxInfo 1/0/N:28,29,30,31,32,37,38,34,35,33,36,39,40,41,1,43,2,44,3,45,4,42,46,5,6,7,8,23,24,10,11,9,12,22,16,13,14,19,17,18,21,15,20,25,27,26,48,49,47,50,56,54,55,57,63,64,52,53,59,60,58,61,51,62/E:(1,2)/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;;;;;;;;s13;s14;s15;s14;s15;s13;s16;s17;s18;s19;s20;s21;s5;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s1;s2;s3;s4;s6s39;s7s40;s8s41;s22;d9;d10;d11;d12;s22s27;s23s25;s24s26;s13;s14;s16;s19;s9s15;s10s17;s11s18;s12s20;s21s26;s27s42;s25s46;s1;s2;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s54;s55;s56;s57;/rC:7.2294,8.7502,0;4.3246,10.8861,0;2.302,7.9013,0;1.9046,4.3177,0;6.8837,7.8118,0;5.3101,11.0559,0;3.2875,8.0711,0;1.2649,5.0863,0;7.3147,.3826,0;-8.6729,2.2775,0;6.9488,3.7296,0;4.6,-1.6176,0;;-6.2943,.8339,0;5.2096,1.5578,0;-.8675,.4975,0;-6.3031,1.8339,0;4.8749,2.5002,0;-5.4268,.3365,0;4.5652,.793,0;.8675,.4975,0;-.8675,1.5027,0;-5.4356,2.3417,0;3.8858,2.6796,0;-4.5592,.8443,0;3.5762,.9724,0;.8675,1.5027,0;7.5235,7.0433,0;5.8982,7.6421,0;5.6558,11.9942,0;3.9273,7.3025,0;.2794,4.9165,0;7.9544,-.386,0;-9.6563,2.0962,0;6.3112,4.5,0;4.2543,-2.556,0;-4.8004,3.114,0;4.4956,4.3199,0;6.5897,9.5187,0;3.9789,9.9478,0;1.9563,6.963,0;1.5589,3.3794,0;5.9499,10.2873,0;3.6332,9.0094,0;1.6106,6.0246,0;-2.5903,1.1954,0;7.6604,1.3209,0;-8.3382,3.2199,0;7.9348,3.8965,0;5.5855,-1.4479,0;0,2.0104,0;-4.5592,1.8494,0;3.2315,1.9166,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-4.2953,-.9985,0;6.3292,.2128,0;-8.0241,1.5166,0;6.6003,2.7923,0;3.9602,-.8491,0;1.8525,.6702,0;1.2132,2.441,0;-3.5748,1.0198,0;7.7222,8.8351,0;4.0048,11.2704,0;1.9821,8.2856,0;2.3974,4.4026,0;-.321,-.3833,0;-6.7873,.9174,0;5.6441,1.8052,0;-1.36,.5838,0;-6.4774,2.3026,0;4.8778,3.0001,0;-5.7467,-.0478,0;4.9975,.5417,0;1.0376,.0273,0;-1.0404,1.9719,0;-5.76,2.7221,0;3.455,2.9334,0;-4.3864,.3751,0;3.5747,.4724,0;1.3597,1.4149,0;7.9078,7.3631,0;7.1392,6.7234,0;7.8434,6.659,0;5.9831,7.1493,0;5.8133,8.1348,0;5.4055,7.5572,0;5.1867,12.1671,0;6.125,11.8214,0;5.8287,12.4634,0;3.543,6.9826,0;4.3116,7.6224,0;4.2472,6.9182,0;.3643,4.4238,0;.1945,5.4093,0;-.2134,4.8316,0;8.3387,-.0661,0;7.5701,-.7059,0;8.2743,-.7703,0;-9.747,2.5879,0;-9.5656,1.6045,0;-10.148,2.0055,0;6.6965,4.8188,0;5.926,4.1812,0;5.9925,4.8852,0;3.7851,-2.3831,0;4.7235,-2.7288,0;4.0814,-3.0252,0;-5.1865,3.4316,0;-4.4142,2.7964,0;-4.4828,3.5002,0;4.9643,4.1456,0;4.027,4.4941,0;4.6699,4.7885,0;6.9739,9.8386,0;6.2054,9.1989,0;3.5098,10.1206,0;4.4481,9.7749,0;2.4255,6.7901,0;1.4871,7.1358,0;2.0281,3.2065,0;1.0898,3.5522,0;5.5656,9.9674,0;6.3342,10.6072,0;4.1024,8.8366,0;3.164,9.1823,0;1.1414,6.1975,0;2.0798,5.8518,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-4.464,-1.4692,0;

Duplicates ChEBI183999

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183999.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183999.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183999.sdf

Formula	C₄₆H₇₂O₁₈
MW	913.06
InChIKey	OTAFZEHRJNHBDI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	136
Number_Heavy_Atoms	64
Number_Rings	3
Number_Bonds	138
Rotat_Bonds	29
Unbranched_Chain	3
Chiral_Centers	15
ONatoms	18
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	18
Lipinski_Violations	2
XLogP3	0
XLogP	3.21
logP	3.9354
PSA	241.5
MR	231.295
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-805.47755
PM7_Total_Energy_ev	-11938.51371
PM7_Electronic_Energy_ev	-166773.6921
PM7_Dipole_Debye	6.00574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.215
PM7_LUMO_Energy_ev	0.767
PM7_COSMO_Area_square_ang	806.1
PM7_COSMO_Volue_cubic_ang	1183.99
PM7_Electron_Affinity_ev	-0.767
PM7_Ionization_Energy_ev	9.215
PM7_Energy_Gap_ev	9.982
PM7_Global_Hardness_ev	4.991
PM7_Global_Softness_ev	0.2003606491685033
PM7_Chemical_Potential_ev	-4.224
PM7_Electronigativity_ev	4.224
PM7_Back_Donation_Energy_ev	-1.24775
PM7_Electrophilicity_ev	1.7874349829693448
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-3,4-dihydroxy-6-[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-[(2~{S},3~{R},4~{R},5~{S},6~{S})-3,4,5-triacetoxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl] acetate
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCOC1C(C(C(C(O1)COC2C(C(C(C(O2)C)OC(=O)C)O)O)O)O)OC3C(C(C(C(O3)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)C
Canonical_SMILES	C/C(=CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)OC(=O)C)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)O)O)/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C46H72O18/c1-24(2)15-12-16-25(3)17-13-18-26(4)19-14-20-27(5)21-22-55-45-41(64-46-43(62-33(11)50)42(61-32(10)49)40(29(7)58-46)60-31(9)48)36(52)35(51)34(63-45)23-56-44-38(54)37(53)39(28(6)57-44)59-30(8)47/h15,17,19,21,28-29,34-46,51-54H,12-14,16,18,20,22-23H2,1-11H3
InChI_3D	1S/C46H72O18/c1-24(2)15-12-16-25(3)17-13-18-26(4)19-14-20-27(5)21-22-55-45-41(64-46-43(62-33(11)50)42(61-32(10)49)40(29(7)58-46)60-31(9)48)36(52)35(51)34(63-45)23-56-44-38(54)37(53)39(28(6)57-44)59-30(8)47/h15,17,19,21,28-29,34-46,51-54H,12-14,16,18,20,22-23H2,1-11H3/b25-17+,26-19+,27-21+/t28-,29-,34+,35+,36-,37-,38+,39-,40-,41+,42+,43+,44+,45+,46-/m0/s1
AuxInfo	1/0/N:28,29,30,31,32,37,38,34,35,33,36,39,40,41,1,43,2,44,3,45,4,42,46,5,6,7,8,23,24,10,11,9,12,22,16,13,14,19,17,18,21,15,20,25,27,26,48,49,47,50,56,54,55,57,63,64,52,53,59,60,58,61,51,62/E:(1,2)/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;w2;w3;w4;;;;;;;;s13;s14;s15;s14;s15;s13;s16;s17;s18;s19;s20;s21;s5;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s1;s2;s3;s4;s6s39;s7s40;s8s41;s22;d9;d10;d11;d12;s22s27;s23s25;s24s26;s13;s14;s16;s19;s9s15;s10s17;s11s18;s12s20;s21s26;s27s42;s25s46;s1;s2;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s54;s55;s56;s57;/rC:7.2294,8.7502,0;4.3246,10.8861,0;2.302,7.9013,0;1.9046,4.3177,0;6.8837,7.8118,0;5.3101,11.0559,0;3.2875,8.0711,0;1.2649,5.0863,0;7.3147,.3826,0;-8.6729,2.2775,0;6.9488,3.7296,0;4.6,-1.6176,0;;-6.2943,.8339,0;5.2096,1.5578,0;-.8675,.4975,0;-6.3031,1.8339,0;4.8749,2.5002,0;-5.4268,.3365,0;4.5652,.793,0;.8675,.4975,0;-.8675,1.5027,0;-5.4356,2.3417,0;3.8858,2.6796,0;-4.5592,.8443,0;3.5762,.9724,0;.8675,1.5027,0;7.5235,7.0433,0;5.8982,7.6421,0;5.6558,11.9942,0;3.9273,7.3025,0;.2794,4.9165,0;7.9544,-.386,0;-9.6563,2.0962,0;6.3112,4.5,0;4.2543,-2.556,0;-4.8004,3.114,0;4.4956,4.3199,0;6.5897,9.5187,0;3.9789,9.9478,0;1.9563,6.963,0;1.5589,3.3794,0;5.9499,10.2873,0;3.6332,9.0094,0;1.6106,6.0246,0;-2.5903,1.1954,0;7.6604,1.3209,0;-8.3382,3.2199,0;7.9348,3.8965,0;5.5855,-1.4479,0;0,2.0104,0;-4.5592,1.8494,0;3.2315,1.9166,0;1.1236,-1.3417,0;-6.8848,-.8135,0;-1.4629,-1.1481,0;-4.2953,-.9985,0;6.3292,.2128,0;-8.0241,1.5166,0;6.6003,2.7923,0;3.9602,-.8491,0;1.8525,.6702,0;1.2132,2.441,0;-3.5748,1.0198,0;7.7222,8.8351,0;4.0048,11.2704,0;1.9821,8.2856,0;2.3974,4.4026,0;-.321,-.3833,0;-6.7873,.9174,0;5.6441,1.8052,0;-1.36,.5838,0;-6.4774,2.3026,0;4.8778,3.0001,0;-5.7467,-.0478,0;4.9975,.5417,0;1.0376,.0273,0;-1.0404,1.9719,0;-5.76,2.7221,0;3.455,2.9334,0;-4.3864,.3751,0;3.5747,.4724,0;1.3597,1.4149,0;7.9078,7.3631,0;7.1392,6.7234,0;7.8434,6.659,0;5.9831,7.1493,0;5.8133,8.1348,0;5.4055,7.5572,0;5.1867,12.1671,0;6.125,11.8214,0;5.8287,12.4634,0;3.543,6.9826,0;4.3116,7.6224,0;4.2472,6.9182,0;.3643,4.4238,0;.1945,5.4093,0;-.2134,4.8316,0;8.3387,-.0661,0;7.5701,-.7059,0;8.2743,-.7703,0;-9.747,2.5879,0;-9.5656,1.6045,0;-10.148,2.0055,0;6.6965,4.8188,0;5.926,4.1812,0;5.9925,4.8852,0;3.7851,-2.3831,0;4.7235,-2.7288,0;4.0814,-3.0252,0;-5.1865,3.4316,0;-4.4142,2.7964,0;-4.4828,3.5002,0;4.9643,4.1456,0;4.027,4.4941,0;4.6699,4.7885,0;6.9739,9.8386,0;6.2054,9.1989,0;3.5098,10.1206,0;4.4481,9.7749,0;2.4255,6.7901,0;1.4871,7.1358,0;2.0281,3.2065,0;1.0898,3.5522,0;5.5656,9.9674,0;6.3342,10.6072,0;4.1024,8.8366,0;3.164,9.1823,0;1.1414,6.1975,0;2.0798,5.8518,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-7.3767,-.9027,0;-1.9551,-1.2359,0;-4.464,-1.4692,0;
Duplicates	ChEBI183999
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183999.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183999.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183999.sdf